ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate

C24H23FN2O6 — CID 24792671

IUPACethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C
InChIInChI=1S/C24H23FN2O6/c1-4-32-21(28)19-17-12-33-18-11-15(31-3)8-9-16(18)20(17)27-23(30)26(22(29)24(19,27)2)14-7-5-6-13(25)10-14/h5-11,17,19-20H,4,12H2,1-3H3/t17-,19+,20+,24+/m1/s1
InChIKeyXVWUEGZUYMLQTB-QHYAIYAISA-N
MW454.45 g/mol
LogP3.30
Rot. Bonds4

About ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate

ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (PubChem CID 24792671) has the molecular formula C24H23FN2O6 and a molecular weight of 454.45 g/mol. Its IUPAC name is ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
PubChem CID24792671
Molecular FormulaC24H23FN2O6
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Nameethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C
InChIInChI=1S/C24H23FN2O6/c1-4-32-21(28)19-17-12-33-18-11-15(31-3)8-9-16(18)20(17)27-23(30)26(22(29)24(19,27)2)14-7-5-6-13(25)10-14/h5-11,17,19-20H,4,12H2,1-3H3/t17-,19+,20+,24+/m1/s1
InChIKeyXVWUEGZUYMLQTB-QHYAIYAISA-N
XLogP3.30
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate with MolForge

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Related Compounds

ethyl (1S,10R,11R,12S)-14-(4-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
CID 24790015
ethyl (1S,10R,11R,12R)-14-(3-chlorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
CID 24790035
ethyl (1R,10R,11R,12R)-14-(3-chlorophenyl)-5-ethyl-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
CID 118296632
ethyl (1R,10R,11R,12R)-5-ethyl-12-methyl-14-(4-methylphenyl)-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
CID 118296626
ethyl (1R,10R,11R,12R)-4-bromo-12-methyl-13,15-dioxo-14-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
CID 24790014
ethyl (1S,10R,11R,12S)-14-(4-bromophenyl)-4,12-dimethyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate
CID 118296656
ethyl (2R,11R,12S,13R)-18-fluoro-5,13-dimethyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-12-carboxylate
CID 25102719
ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate
CID 25102449
(1S,10R,11S,12S)-14-(3-chlorophenyl)-12-methyl-11-phenyl-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-triene-13,15-dione
CID 42600943
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
ethyl (4R)-7-methoxy-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
CID 139426939
diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 100886547

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate (CID 24792671) is ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate is CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(F)c3)C(=O)[C@]12C.
What is the InChIKey of ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is XVWUEGZUYMLQTB-QHYAIYAISA-N. The full InChI is InChI=1S/C24H23FN2O6/c1-4-32-21(28)19-17-12-33-18-11-15(31-3)8-9-16(18)20(17)27-23(30)26(22(29)24(19,27)2)14-7-5-6-13(25)10-14/h5-11,17,19-20H,4,12H2,1-3H3/t17-,19+,20+,24+/m1/s1.
What are the key properties of ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate?
ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 454.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,10R,11R,12S)-14-(3-fluorophenyl)-5-methoxy-12-methyl-13,15-dioxo-8-oxa-14,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 24792671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).